6-(5-(Cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl)-N-neopentylnicotinamide

Introduction

CAS No. :	585543-15-3	MDL No. :	MFCD16619322
Formula :	C22H26FN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKYABQBFGDZVNQ-UHFFFAOYSA-N
M.W :	383.46	Pubchem ID :	11552706
Synonyms :	GSK-AHAB;GW856553X;GW856553;SB856553	Chemical Name :	6-(5-(Cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl)-N-neopentylnicotinamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.41
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.06
TPSA :	71.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.34
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	4.84
Consensus Log Po/w :	3.83

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.41
Solubility :	0.015 mg/ml ; 0.0000392 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.0
Solubility :	0.00385 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.36
Solubility :	0.0000168 mg/ml ; 0.0000000438 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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